![Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,17-dicarboxylic acid, 11,23-bis(1,1-dimethylethyl)-25,26,27,28-tetrahydroxy-, diethyl ester, stereoisomer](/api/spectrum/5w3Rcid1XCZ/structure.png?h=300&w=458 "Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,17-dicarboxylic acid, 11,23-bis(1,1-dimethylethyl)-25,26,27,28-tetrahydroxy-, diethyl ester, stereoisomer")
| SpectraBase Compound ID | 5Vb9OYcJzBo |
|---|---|
| InChI | InChI=1S/C42H48O8/c1-9-49-39(47)31-15-23-11-27-19-33(41(3,4)5)21-29(37(27)45)13-25-17-32(40(48)50-10-2)18-26(36(25)44)14-30-22-34(42(6,7)8)20-28(38(30)46)12-24(16-31)35(23)43/h15-22,43-46H,9-14H2,1-8H3 |
| InChIKey | KBQYISINMWSIAC-UHFFFAOYSA-N |
| Mol Weight | 680.8 g/mol |
| Molecular Formula | C42H48O8 |
| Exact Mass | 680.334918 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5w3Rcid1XCZ |
|---|---|
| Name | Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,17-dicarboxylic acid, 11,23-bis(1,1-dimethylethyl)-25,26,27,28-tetrahydroxy-, diethyl ester, stereoisomer |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 680.334918498 u |
| Formula | C42H48O8 |
| InChI | InChI=1S/C42H48O8/c1-9-49-39(47)31-15-23-11-27-19-33(41(3,4)5)21-29(37(27)45)13-25-17-32(40(48)50-10-2)18-26(36(25)44)14-30-22-34(42(6,7)8)20-28(38(30)46)12-24(16-31)35(23)43/h15-22,43-46H,9-14H2,1-8H3 |
| InChIKey | KBQYISINMWSIAC-UHFFFAOYSA-N |
| SMILES | C=12C(=C(CC=3C(=C(CC4=C(C(CC=5C(=C(C2)C=C(C(=O)OCC)C5)O)=CC(=C4)C(C)(C)C)O)C=C(C3)C(=O)OCC)O)C=C(C1)C(C)(C)C)O |